francecosta/molprobity repository overview

# From https://github.com/rlabduke/MolProbity/issues/28#issuecomment-1972367316
FROM --platform=linux/amd64 ubuntu:22.04

ENV DEBIAN_FRONTEND=noninteractive
ENV PATH=${PATH}:/opt/molprobity/build/bin

# Install common dependencies
RUN apt-get update -y \
    && apt-get install -y \
    wget curl git subversion build-essential python-is-python3

# Build molprobity from source code
WORKDIR /opt/molprobity
RUN  curl -O https://raw.githubusercontent.com/rlabduke/MolProbity/master/install_via_bootstrap.sh \
      && bash ./install_via_bootstrap.sh 4

# Install php, needed for using command line tools
RUN apt-get install -y software-properties-common \
    && add-apt-repository ppa:ondrej/php \
    && apt update -y \
    && apt upgrade -y \
    && apt install -y php5.6

WORKDIR molprobity

RUN ./setup.sh ; exit 0

WORKDIR data

#CMD ["phenix.molprobity", "./model.pdb"]

#ENTRYPOINT ["/bin/bash"]

docker run --platform linux/amd64 -v $(pwd):/data francecosta/molprobity:v0.0.1 molprobity.molprobity /data/model.pdb

singularity pull molprobity.sif docker://francecosta/molprobity:v0.0.1
singularity exec -e molprobity.sif molprobity.molprobity model.pdb